N-[(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide

• ChemBase编号: 580224
• 分子式: C18H27FN2O3
• 平均质量: 338.4169832
• 单一同位素质量: 338.20057095
• SMILES: N1(C[C@@H]([C@@H](NC(=O)COC)C1)C(C)C)Cc1cc(c(cc1)OC)F
• Canonical SMILES: COCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1ccc(c(c1)F)OC
• InChI: InChI=1S/C18H27FN2O3/c1-12(2)14-9-21(10-16(14)20-18(22)11-23-3)8-13-5-6-17(24-4)15(19)7-13/h5-7,12,14,16H,8-11H2,1-4H3,(H,20,22)/t14-,16+/m1/s1
• InChIKey: BYPJTKLKUIZSNK-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide
• IUPAC传统名: N-[(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-isopropylpyrrolidin-3-yl]-2-methoxyacetamide
• 别名: N-[(3R*,4S*)-1-(3-fluoro-4-methoxybenzyl)-4-isopropyl-3-pyrrolidinyl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.41955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37152752
• LogD (pH = 7.4): 1.3595011
• Log P: 1.9065276
• 摩尔折射率: 91.2599 cm^3
• 极化性: 35.477406 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.18
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7